# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 14:51:31 2012
#
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-fluoro-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cccc(F)c12)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
4FW        4FW '4-fluoro-L-tryptophan    ' L-peptide 27 16 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_4FW
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
4FW         N      N   NH2   .         -2.1267    4.0905    5.9260
4FW         CA     C   CH1   .         -1.3897    2.8576    5.7881
4FW         CB     C   CH2   .         -2.3099    1.6213    5.8626
4FW         CG     C   CR5   .         -1.5516    0.3711    5.9945
4FW         CD2    C   CR56  .         -0.8878   -0.1319    7.1808
4FW         CE2    C   CR56  .         -0.2827   -1.3922    6.8106
4FW         CE3    C   CR6   .         -0.7297    0.3230    8.5045
4FW         CD1    C   CR15  .         -1.3348   -0.5664    4.9818
4FW         NE1    N   NR15  .         -0.5724   -1.6295    5.4658
4FW         CZ2    C   CR16  .          0.4488   -2.1594    7.7326
4FW         CZ3    C   CR16  .          0.0016   -0.4509    9.4136
4FW         F      F   F     .         -1.2755    1.4960    8.9041
4FW         CH2    C   CR16  .          0.5759   -1.6693    9.0216
4FW         C      C   C     .         -0.6066    2.7920    4.4789
4FW         O      O   O     .         -1.0343    2.7024    3.3237
4FW         OXT    O   OH1   .          0.7426    2.8408    4.6339
4FW        H       H   HNH2  .         -2.8238    4.1842    5.2152
4FW        H2      H   HNH2  .         -1.5131    4.8800    5.9127
4FW        HA      H   HCH1  .         -0.6487    2.7985    6.6431
4FW        HB2     H   HCH2  .         -2.9793    1.7408    6.7589
4FW        HB3     H   HCH2  .         -2.9541    1.5840    4.9435
4FW        HD1     H   HCR5  .         -1.6746   -0.5472    3.9431
4FW        HE1     H   HNR5  .         -0.2840   -2.4169    4.9510
4FW        HZ2     H   HCR6  .          0.9034   -3.1148    7.4390
4FW        HZ3     H   HCR6  .          0.1246   -0.0952   10.4462
4FW        HH2     H   HCR6  .          1.1433   -2.2475    9.7672
4FW        HXT     H   HOH1  .          1.1778    2.7950    3.7670
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
4FW   N       CA    single        1.443 0.020
4FW   N      H      single        1.000 0.020
4FW   N      H2     single        1.000 0.020
4FW   CA      CB    single        1.543 0.020
4FW   CA      C     single        1.527 0.020
4FW   CA     HA     single        1.133 0.020
4FW   CB      CG    single        1.468 0.020
4FW   CB     HB2    single        1.125 0.020
4FW   CB     HB3    single        1.123 0.020
4FW   CG      CD2   aromatic      1.450 0.020
4FW   CG      CD1   aromatic      1.397 0.020
4FW   CD2     CE2   aromatic      1.446 0.020
4FW   CD2     CE3   aromatic      1.409 0.020
4FW   CE2     NE1   aromatic      1.396 0.020
4FW   CE2     CZ2   aromatic      1.405 0.020
4FW   CE3     CZ3   aromatic      1.400 0.020
4FW   CE3     F     single        1.354 0.020
4FW   CD1     NE1   aromatic      1.395 0.020
4FW   CD1    HD1    single        1.093 0.020
4FW   NE1    HE1    single        0.984 0.020
4FW   CZ2     CH2   aromatic      1.385 0.020
4FW   CZ2    HZ2    single        1.098 0.020
4FW   CZ3     CH2   aromatic      1.403 0.020
4FW   CZ3    HZ3    single        1.099 0.020
4FW   CH2    HH2    single        1.101 0.020
4FW   C       O     double        1.235 0.020
4FW   C       OXT   single        1.359 0.020
4FW   OXT    HXT    single        0.971 0.020
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
4FW  H2       N      H            110.14 3.000
4FW  H2       N       CA          111.09 3.000
4FW  H        N       CA          111.60 3.000
4FW  HA       CA      C           108.02 3.000
4FW  HA       CA      CB          108.17 3.000
4FW   C       CA      CB          108.23 3.000
4FW  HA       CA      N           107.85 3.000
4FW   C       CA      N           112.37 3.000
4FW   CB      CA      N           112.05 3.000
4FW  HB3      CB     HB2          108.32 3.000
4FW  HB3      CB      CG          109.97 3.000
4FW  HB2      CB      CG          109.04 3.000
4FW  HB3      CB      CA          109.22 3.000
4FW  HB2      CB      CA          107.95 3.000
4FW   CG      CB      CA          112.25 3.000
4FW   CD1     CG      CD2         106.82 3.000
4FW   CD1     CG      CB          125.91 3.000
4FW   CD2     CG      CB          127.27 3.000
4FW   CE3     CD2     CE2         118.36 3.000
4FW   CE3     CD2     CG          135.11 3.000
4FW   CE2     CD2     CG          106.53 3.000
4FW   CZ2     CE2     NE1         130.35 3.000
4FW   CZ2     CE2     CD2         121.72 3.000
4FW   NE1     CE2     CD2         107.93 3.000
4FW   F       CE3     CZ3         119.85 3.000
4FW   F       CE3     CD2         120.79 3.000
4FW   CZ3     CE3     CD2         119.36 3.000
4FW  HD1      CD1     NE1         120.87 3.000
4FW  HD1      CD1     CG          128.96 3.000
4FW   NE1     CD1     CG          110.17 3.000
4FW  HE1      NE1     CD1         126.05 3.000
4FW  HE1      NE1     CE2         125.39 3.000
4FW   CD1     NE1     CE2         108.55 3.000
4FW  HZ2      CZ2     CH2         121.26 3.000
4FW  HZ2      CZ2     CE2         121.01 3.000
4FW   CH2     CZ2     CE2         117.73 3.000
4FW  HZ3      CZ3     CH2         119.86 3.000
4FW  HZ3      CZ3     CE3         119.32 3.000
4FW   CH2     CZ3     CE3         120.83 3.000
4FW  HH2      CH2     CZ3         118.55 3.000
4FW  HH2      CH2     CZ2         119.46 3.000
4FW   CZ3     CH2     CZ2         122.00 3.000
4FW   OXT     C       O           116.94 3.000
4FW   OXT     C       CA          114.19 3.000
4FW   O       C       CA          128.86 3.000
4FW  HXT      OXT     C           109.96 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
4FW CONST_01       NE1     CE2     CD2     CG            0.00   0.0 0
4FW CONST_02       CZ2     CE2     CD2     CG         -180.00   0.0 0
4FW CONST_03       CZ3     CE3     CD2     CG          180.00   0.0 0
4FW CONST_04       CE2     NE1     CD1     CG            0.00   0.0 0
4FW CONST_05       NE1     CD1     CG      CD2           0.00   0.0 0
4FW CONST_06       CD1     NE1     CE2     CD2          -0.00   0.0 0
4FW CONST_07       CH2     CZ2     CE2     CD2           0.00   0.0 0
4FW CONST_08       CH2     CZ3     CE3     CD2          -0.00   0.0 0
4FW CONST_09       CD1     CG      CD2     CE2          -0.00   0.0 0
4FW CONST_10       CZ3     CE3     CD2     CE2           0.00   0.0 0
4FW CONST_11       CZ3     CH2     CZ2     CE2           0.00   0.0 0
4FW CONST_12       CD1     CG      CD2     CE3        -180.00   0.0 0
4FW CONST_13       NE1     CE2     CD2     CE3         180.00   0.0 0
4FW CONST_14       CZ2     CE2     CD2     CE3          -0.00   0.0 0
4FW CONST_15       CZ2     CH2     CZ3     CE3           0.00   0.0 0
4FW CONST_16       CZ2     CE2     NE1     CD1         180.00   0.0 0
4FW CONST_17       CH2     CZ2     CE2     NE1        -180.00   0.0 0
4FW CONST_18       CE2     CD2     CG      CB          180.00   0.0 0
4FW CONST_19       CE3     CD2     CG      CB            0.00   0.0 0
4FW CONST_20       NE1     CD1     CG      CB          180.00   0.0 0
4FW CONST_21       F       CE3     CD2     CG           -0.00   0.0 0
4FW CONST_22       F       CE3     CD2     CE2        -180.00   0.0 0
4FW CONST_23       CH2     CZ3     CE3     F           180.00   0.0 0
4FW CONST_24      HE1      NE1     CD1     CG          180.00   0.0 0
4FW CONST_25      HD1      CD1     CG      CD2        -180.00   0.0 0
4FW CONST_26      HZ2      CZ2     CE2     CD2        -180.00   0.0 0
4FW CONST_27      HZ3      CZ3     CE3     CD2         180.00   0.0 0
4FW CONST_28      HH2      CH2     CZ2     CE2        -180.00   0.0 0
4FW CONST_29       HXT     OXT     C       CA         -180.00   0.0 0
4FW Var_01         CD2     CG      CB      CA           75.47  30.0 2
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
4FW chir_01   CA      N       CB      C     negativ
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
4FW plan-1     CB 0.020
4FW plan-1     CG 0.020
4FW plan-1    CD2 0.020
4FW plan-1    CE2 0.020
4FW plan-1    CE3 0.020
4FW plan-1    CD1 0.020
4FW plan-1    NE1 0.020
4FW plan-1    CZ2 0.020
4FW plan-1    CZ3 0.020
4FW plan-1      F 0.020
4FW plan-1    CH2 0.020
4FW plan-1    HD1 0.020
4FW plan-1    HE1 0.020
4FW plan-1    HZ2 0.020
4FW plan-1    HZ3 0.020
4FW plan-1    HH2 0.020
4FW plan-2     CA 0.020
4FW plan-2      C 0.020
4FW plan-2      O 0.020
4FW plan-2    OXT 0.020
4FW plan-2    HXT 0.020
